Structure of PDB 5h3a Chain A Binding Site BS02

Receptor Information
>5h3a Chain A (length=281) Species: 37296 (Human gammaherpesvirus 8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHEELQYLRQLREILCRGSDRLDRTGIGTLSLFGMQARYSLRDHFPLLTT
KRVFWRGVVQELLWFLKGSTDSRELSRTGVKIWDKNGSREFLAGRGLAHR
REGDLGPVYGFQWRHFGAAYVDADADYTGQGFDQLSYIVDLIKNNPHDRR
IIMCAWNPADLSLMALPPCHLLCQFYVADGELSCQLYQRSGDMGLGVPFN
IASYSLLTYMLAHVTGLRPGEFIHTLGDAHIYKTHIEPLRLQLTRTPRPF
PRLEILRSVSSMEEFTPDDFRLVDYCPHPTI
Ligand information
Ligand IDUMP
InChIInChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyJSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.370O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
CACTVS 3.370O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
FormulaC9 H13 N2 O8 P
Name2'-DEOXYURIDINE 5'-MONOPHOSPHATE;
DUMP
ChEMBLCHEMBL211312
DrugBankDB03800
ZINCZINC000004228260
PDB chain5h3a Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5h3a Structural Analysis of Thymidylate Synthase from Kaposi's Sarcoma-Associated Herpesvirus with the Anticancer Drug Raltitrexed.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C219 H220 R239 S240 D242 N250 H280 Y282
Binding residue
(residue number reindexed from 1)		C169 H170 R189 S190 D192 N200 H230 Y232
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E111 W133 Y159 C219 R239 D242
Catalytic site (residue number reindexed from 1) E61 W83 Y109 C169 R189 D192
Enzyme Commision number 2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0004799 thymidylate synthase activity
GO:0016741 transferase activity, transferring one-carbon groups
Biological Process
GO:0006231 dTMP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5h3a, PDBe:5h3a, PDBj:5h3a
PDBsum5h3a
PubMed27936107
UniProtP90463|TYSY_HHV8P Thymidylate synthase (Gene Name=70)

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